Sensing of Lomustine Drug by Pure and Doped C48 Nanoclusters: DFT Calculations

Interaction of lomustine with pure C48 and Al-, Si-, Ge-, and Ga-doped C47 nanoclusters was reviewed. The calculation was done using density functional theory (DFT) with the GAMESS software to find an efficient sensor for lomustine detection. The adsorption energy of pure C48 was about -3.35 kcal mol-1. The results indicated weak interaction and sensitivity in the lomustine/C48 complex. In addition, lomustine was adsorbed on the Si-, Al-, Ge-, and Ga-doped C47 nanoclusters. Thermodynamic calculations were shown the interaction between lomustine and Si-, Al-, Ge-, and Ga-doped C47 are spontaneous and exothermic. Although Si-, Al-, Ge-, and Ga-doped C47 demonstrated strong adsorption, only sensitivity increased in Al-doped C47 (reduced from 1.80 eV in Al-doped C47 to 0.75 eV in complex form). Furthermore, Al-doped C47 showed a convenient short recovery time. It was concluded that the Al-doped C47 nanocluster is a good candidate for identifying lomustine drug.